(2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C21H32N2O4S — CID 43012791

IUPAC(2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCCOC2CCCCC2)cc1
InChIInChI=1S/C21H32N2O4S/c1-17-10-12-19(13-11-17)28(25,26)23-15-5-9-20(23)21(24)22-14-6-16-27-18-7-3-2-4-8-18/h10-13,18,20H,2-9,14-16H2,1H3,(H,22,24)/t20-/m0/s1
InChIKeyYRTWAGBGEHLIIH-FQEVSTJZSA-N
MW408.56 g/mol
LogP3.00
Rot. Bonds8

About (2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 43012791) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is (2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID43012791
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Name(2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCCOC2CCCCC2)cc1
InChIInChI=1S/C21H32N2O4S/c1-17-10-12-19(13-11-17)28(25,26)23-15-5-9-20(23)21(24)22-14-6-16-27-18-7-3-2-4-8-18/h10-13,18,20H,2-9,14-16H2,1H3,(H,22,24)/t20-/m0/s1
InChIKeyYRTWAGBGEHLIIH-FQEVSTJZSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(3-ethoxypropyl)pyrrolidine-2-carboxamide
CID 653737
(2S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592755
1-(4-bromophenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-2-carboxamide
CID 24619962
(2S)-N-[3-[4-(dimethylamino)phenyl]propyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 37269038
(2S)-N-[2-[ethyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592948
N-(3-cyclopentyloxypropyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 139000371
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 24615813
(2S)-1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide
CID 2226544
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24537150
N-[2-(1-adamantyl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2942238
(2S)-N-butyl-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 34230666
1-(4-chlorophenyl)sulfonyl-N-(3-cyclohexyloxypropyl)piperidine-3-carboxamide
CID 42936696

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 43012791) is (2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCCOC2CCCCC2)cc1.
What is the InChIKey of (2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YRTWAGBGEHLIIH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-17-10-12-19(13-11-17)28(25,26)23-15-5-9-20(23)21(24)22-14-6-16-27-18-7-3-2-4-8-18/h10-13,18,20H,2-9,14-16H2,1H3,(H,22,24)/t20-/m0/s1.
What are the key properties of (2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 408.56 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyclohexyloxypropyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 43012791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).